material

Be12Ag

ID:

mp-12665

DOI:

10.17188/1189113

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Beryllium silver (12/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.100 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.100 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.10 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Be + Ag
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 216.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 108.4
GaN (mp-804) <0 0 1> <1 0 0> 0.002 62.8
C (mp-48) <1 1 0> <1 1 0> 0.004 133.2
AlN (mp-661) <0 0 1> <1 0 0> 0.006 219.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.008 271.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.012 271.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.014 216.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.014 62.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.019 271.1
C (mp-48) <1 0 0> <1 0 0> 0.019 345.3
Si (mp-149) <1 0 0> <0 0 1> 0.020 271.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.022 310.7
SiC (mp-11714) <1 0 1> <1 1 0> 0.022 355.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.023 271.1
C (mp-48) <0 0 1> <1 0 0> 0.027 31.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.030 310.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.035 280.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.035 54.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.035 310.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.036 219.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.039 282.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.043 216.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.044 271.1
Mg (mp-153) <1 0 0> <1 1 0> 0.044 133.2
AlN (mp-661) <1 0 0> <1 1 0> 0.049 221.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.050 355.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.050 219.7
MgO (mp-1265) <1 1 1> <1 1 0> 0.051 310.7
BN (mp-984) <1 0 0> <1 0 1> 0.057 313.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.058 219.7
GaN (mp-804) <1 0 0> <1 1 0> 0.059 133.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.070 133.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.071 219.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.072 94.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.073 216.8
CdS (mp-672) <1 1 0> <1 0 1> 0.077 250.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.082 219.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.088 216.8
Mg (mp-153) <1 1 0> <1 0 0> 0.089 345.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.091 271.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.092 282.5
C (mp-48) <1 1 1> <1 1 0> 0.095 133.2
AlN (mp-661) <1 1 0> <1 0 1> 0.096 187.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.097 221.9
CdS (mp-672) <1 1 1> <1 0 1> 0.099 313.2
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.101 313.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.107 108.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.108 221.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.109 88.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 49 49 0 0 -0
49 256 43 0 0 0
49 43 256 0 0 -0
0 0 0 72 0 0
0 0 0 0 3 0
-0 0 -0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
4.8 -0.8 -0.8 0 0 0
-0.8 4.1 -0.5 0 0 0
-0.8 -0.5 4.1 0 0 0
0 0 0 13.9 0 0
0 0 0 0 302.7 0
0 0 0 0 0 302.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
30.52
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ag
Final Energy/Atom
-3.5600 eV
Corrected Energy
-46.2805 eV
-46.2805 eV = -46.2805 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109313

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)